6L2E

Crystal structure of a cupin protein (tm1459, H52A mutant) in copper (Cu) substituted form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-13
Detector	RAYONIX MX300HE
Wavelength(s)	0.900
Spacegroup name	P 21 21 21
Unit cell lengths	50.625, 57.763, 75.035
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.201
R-factor	0.1489
Rwork	0.149
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wsd
RMSD bond length	0.007
RMSD bond angle	0.024
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELX (2017/01)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.220
High resolution limit [Å]	1.201	1.201
Rmerge	0.072	0.831
Rmeas	0.077	0.033
Rpim	0.029	0.013
Total number of observations	501037
Number of reflections	69368	3699
<I/σ(I)>	26.2	2.9
Completeness [%]	99.9	99.9
Redundancy	7.2	7.1
CC(1/2)		0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	25% w/v Jeffamine ED-2001, 0.1M MES